REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3e2w_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKX XXXXXXXXXX XXQTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV FDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 D N 2.077 122.484 120.400 0.012 0.000 2.218 2 D HA -0.051 4.589 4.640 -0.000 0.000 0.204 2 D C 1.574 177.889 176.300 0.025 0.000 0.976 2 D CA 1.146 55.155 54.000 0.015 0.000 0.853 2 D CB -0.144 40.662 40.800 0.010 0.000 0.939 2 D HN 0.362 nan 8.370 nan 0.000 0.481 3 K N 0.345 120.757 120.400 0.021 0.000 2.074 3 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 3 K C 1.939 178.564 176.600 0.042 0.000 1.048 3 K CA 0.758 57.058 56.287 0.022 0.000 0.926 3 K CB -0.056 32.450 32.500 0.011 0.000 0.713 3 K HN 0.181 nan 8.250 nan 0.000 0.444 4 I N 1.564 122.170 120.570 0.060 0.000 2.315 4 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 4 I C 1.790 178.022 176.117 0.192 0.000 1.117 4 I CA 1.369 62.738 61.300 0.116 0.000 1.404 4 I CB -0.692 37.374 38.000 0.111 0.000 1.071 4 I HN 0.106 nan 8.210 nan 0.000 0.419 5 K N 0.681 121.153 120.400 0.121 0.000 2.296 5 K HA -0.030 4.290 4.320 -0.000 0.000 0.200 5 K C 1.929 178.608 176.600 0.130 0.000 1.048 5 K CA 0.615 56.974 56.287 0.119 0.000 0.966 5 K CB -0.332 32.192 32.500 0.040 0.000 0.754 5 K HN 0.463 nan 8.250 nan 0.000 0.466 6 Q N 0.321 120.177 119.800 0.092 0.000 2.083 6 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 6 Q C 1.976 178.019 176.000 0.072 0.000 0.969 6 Q CA 0.729 56.573 55.803 0.069 0.000 0.838 6 Q CB -0.170 28.590 28.738 0.037 0.000 0.900 6 Q HN 0.043 nan 8.270 nan 0.000 0.436 7 L N -0.344 120.913 121.223 0.057 0.000 1.990 7 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 7 L C 2.026 178.869 176.870 -0.046 0.000 1.072 7 L CA 1.877 56.696 54.840 -0.035 0.000 0.755 7 L CB -0.599 41.398 42.059 -0.104 0.000 0.889 7 L HN 0.174 nan 8.230 nan 0.000 0.432 8 F N -1.101 118.860 119.950 0.018 0.000 2.216 8 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 8 F C 2.337 178.184 175.800 0.080 0.000 1.085 8 F CA 1.027 59.055 58.000 0.047 0.000 1.326 8 F CB -0.707 38.313 39.000 0.033 0.000 1.027 8 F HN 0.079 nan 8.300 nan 0.000 0.497 9 A N 0.266 123.219 122.820 0.220 0.000 1.855 9 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 9 A C 2.058 179.743 177.584 0.168 0.000 1.191 9 A CA 1.813 53.945 52.037 0.160 0.000 0.613 9 A CB -1.048 18.011 19.000 0.099 0.000 0.829 9 A HN 0.419 nan 8.150 nan 0.000 0.442 10 N N -0.076 118.692 118.700 0.113 0.000 2.060 10 N HA -0.233 4.507 4.740 -0.000 0.000 0.195 10 N C 1.868 177.471 175.510 0.156 0.000 1.028 10 N CA 1.452 54.561 53.050 0.099 0.000 0.861 10 N CB -0.320 38.175 38.487 0.013 0.000 1.029 10 N HN 0.649 nan 8.380 nan 0.000 0.428 11 N N 0.231 118.998 118.700 0.111 0.000 2.166 11 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 11 N C 1.787 177.469 175.510 0.286 0.000 1.019 11 N CA 0.938 54.075 53.050 0.145 0.000 0.856 11 N CB -0.094 38.391 38.487 -0.004 0.000 0.993 11 N HN 0.320 nan 8.380 nan 0.000 0.426 12 Y N 1.654 122.049 120.300 0.157 0.000 2.163 12 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 12 Y C 2.911 178.885 175.900 0.123 0.000 1.136 12 Y CA 2.246 60.429 58.100 0.139 0.000 1.147 12 Y CB -0.452 38.078 38.460 0.116 0.000 0.987 12 Y HN 0.178 nan 8.280 nan 0.000 0.509 13 S N -1.268 114.612 115.700 0.300 0.000 2.446 13 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 13 S C 1.815 176.486 174.600 0.118 0.000 1.016 13 S CA 0.546 58.856 58.200 0.183 0.000 0.943 13 S CB -1.245 62.077 63.200 0.203 0.000 0.786 13 S HN 0.705 nan 8.310 nan 0.000 0.508 14 W N 2.805 124.105 121.300 0.001 0.000 2.355 14 W HA 0.015 4.675 4.660 -0.000 0.000 0.309 14 W C 2.424 178.912 176.519 -0.052 0.000 1.206 14 W CA 1.574 58.905 57.345 -0.023 0.000 1.284 14 W CB -0.666 28.780 29.460 -0.022 0.000 1.145 14 W HN 0.349 nan 8.180 nan 0.000 0.502 15 A N 0.237 122.993 122.820 -0.107 0.000 1.877 15 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 15 A C 2.013 179.373 177.584 -0.373 0.000 1.186 15 A CA 1.876 53.681 52.037 -0.387 0.000 0.620 15 A CB -1.015 17.899 19.000 -0.144 0.000 0.822 15 A HN 0.427 nan 8.150 nan 0.000 0.443 16 Q N -0.288 119.345 119.800 -0.279 0.000 2.061 16 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 16 Q C 2.342 178.232 176.000 -0.183 0.000 0.984 16 Q CA 1.925 57.592 55.803 -0.227 0.000 0.846 16 Q CB -0.498 28.133 28.738 -0.177 0.000 0.902 16 Q HN 0.904 nan 8.270 nan 0.000 0.421 17 R N -0.205 120.192 120.500 -0.172 0.000 2.127 17 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 17 R C 1.881 178.069 176.300 -0.188 0.000 1.134 17 R CA 1.784 57.798 56.100 -0.143 0.000 0.975 17 R CB -0.304 29.932 30.300 -0.106 0.000 0.865 17 R HN 0.230 nan 8.270 nan 0.000 0.447 18 M N 0.200 119.622 119.600 -0.297 0.000 2.534 18 M HA 0.143 4.623 4.480 -0.000 0.000 0.263 18 M C 1.210 177.372 176.300 -0.229 0.000 1.152 18 M CA 0.388 55.516 55.300 -0.287 0.000 1.145 18 M CB 0.327 32.666 32.600 -0.436 0.000 1.333 18 M HN 0.046 nan 8.290 nan 0.000 0.477 34 T N 4.488 119.008 114.554 -0.057 0.000 2.788 34 T HA 0.523 4.873 4.350 -0.000 0.000 0.296 34 T C -2.509 171.969 174.700 -0.369 0.000 1.009 34 T CA -1.328 60.650 62.100 -0.203 0.000 0.949 34 T CB 1.174 69.906 68.868 -0.227 0.000 0.946 34 T HN 0.149 nan 8.240 nan 0.000 0.453 35 P HA 0.288 nan 4.420 nan 0.000 0.276 35 P C 0.237 177.318 177.300 -0.365 0.000 1.230 35 P CA -0.418 62.581 63.100 -0.168 0.000 0.776 35 P CB 0.663 32.366 31.700 0.004 0.000 0.888 36 H N 0.895 119.943 119.070 -0.037 0.000 2.755 36 H HA 0.192 4.748 4.556 -0.000 0.000 0.273 36 H C -0.248 174.792 175.328 -0.479 0.000 1.055 36 H CA 0.406 56.264 56.048 -0.316 0.000 1.191 36 H CB 0.341 29.797 29.762 -0.510 0.000 1.536 36 H HN 0.460 nan 8.280 nan 0.000 0.529 37 Y N 0.399 120.868 120.300 0.281 0.000 2.492 37 Y HA 0.316 4.866 4.550 -0.000 0.000 0.346 37 Y C -0.629 175.456 175.900 0.309 0.000 0.997 37 Y CA -1.246 57.034 58.100 0.299 0.000 1.025 37 Y CB 1.998 40.643 38.460 0.309 0.000 1.263 37 Y HN -0.161 nan 8.280 nan 0.000 0.454 38 L N 3.700 125.185 121.223 0.437 0.000 2.272 38 L HA 0.427 4.767 4.340 -0.000 0.000 0.289 38 L C -1.331 175.755 176.870 0.361 0.000 1.032 38 L CA -0.721 54.372 54.840 0.423 0.000 0.810 38 L CB 0.589 42.852 42.059 0.341 0.000 1.205 38 L HN 0.769 nan 8.230 nan 0.000 0.422 39 W N 8.347 129.735 121.300 0.148 0.000 2.318 39 W HA 0.432 5.092 4.660 -0.000 0.000 0.315 39 W C -1.346 175.206 176.519 0.054 0.000 1.033 39 W CA -0.917 56.464 57.345 0.061 0.000 1.275 39 W CB 1.327 30.805 29.460 0.030 0.000 1.250 39 W HN 0.414 nan 8.180 nan 0.000 0.421 40 I N 7.003 127.561 120.570 -0.019 0.000 2.306 40 I HA 0.344 4.514 4.170 -0.000 0.000 0.288 40 I C 0.785 176.885 176.117 -0.027 0.000 1.036 40 I CA -0.062 61.277 61.300 0.065 0.000 1.221 40 I CB 0.552 38.594 38.000 0.071 0.000 1.385 40 I HN 0.403 nan 8.210 nan 0.000 0.472 41 G N 4.582 113.460 108.800 0.129 0.000 3.108 41 G HA2 0.462 4.422 3.960 -0.000 0.000 0.268 41 G HA3 0.462 4.422 3.960 -0.000 0.000 0.268 41 G C -1.496 173.468 174.900 0.108 0.000 1.361 41 G CA -0.421 44.776 45.100 0.161 0.000 1.047 41 G HN 0.551 nan 8.290 nan 0.000 0.540 42 C N -0.375 118.999 119.300 0.123 0.000 2.358 42 C HA 0.586 5.046 4.460 -0.000 0.000 0.342 42 C C 2.102 177.103 174.990 0.019 0.000 1.234 42 C CA -0.183 58.901 59.018 0.111 0.000 1.969 42 C CB 0.925 28.834 27.740 0.281 0.000 2.346 42 C HN 0.682 nan 8.230 nan 0.000 0.525 43 S N 2.352 118.058 115.700 0.010 0.000 2.442 43 S HA -0.129 4.341 4.470 -0.000 0.000 0.236 43 S C 1.230 175.819 174.600 -0.019 0.000 1.007 43 S CA 1.510 59.693 58.200 -0.027 0.000 0.965 43 S CB -0.199 62.979 63.200 -0.038 0.000 0.773 43 S HN 0.834 nan 8.310 nan 0.000 0.504 44 D N 1.701 122.121 120.400 0.032 0.000 2.269 44 D HA 0.052 4.691 4.640 -0.000 0.000 0.208 44 D C 0.719 176.970 176.300 -0.081 0.000 0.963 44 D CA 0.343 54.373 54.000 0.049 0.000 0.864 44 D CB -0.258 40.695 40.800 0.256 0.000 0.936 44 D HN 0.256 nan 8.370 nan 0.000 0.505 45 S N 0.251 115.786 115.700 -0.275 0.000 2.569 45 S HA 0.139 4.609 4.470 -0.000 0.000 0.274 45 S C 1.387 175.895 174.600 -0.153 0.000 1.353 45 S CA -0.044 57.946 58.200 -0.351 0.000 1.023 45 S CB 1.532 64.529 63.200 -0.339 0.000 0.876 45 S HN 0.199 nan 8.310 nan 0.000 0.540 46 R N 0.005 120.444 120.500 -0.101 0.000 2.243 46 R HA 0.194 4.534 4.340 -0.000 0.000 0.193 46 R C -0.429 175.822 176.300 -0.082 0.000 0.933 46 R CA 0.113 56.177 56.100 -0.059 0.000 1.105 46 R CB 0.086 30.387 30.300 0.001 0.000 1.169 46 R HN 0.394 nan 8.270 nan 0.000 0.599 47 V N 4.642 124.497 119.914 -0.098 0.000 2.432 47 V HA 0.191 4.311 4.120 -0.000 0.000 0.271 47 V C -2.116 173.826 176.094 -0.252 0.000 1.046 47 V CA -1.685 60.519 62.300 -0.160 0.000 0.945 47 V CB 0.867 32.584 31.823 -0.176 0.000 0.992 47 V HN 0.042 nan 8.190 nan 0.000 0.471 48 P HA 0.105 nan 4.420 nan 0.000 0.267 48 P C 0.693 177.764 177.300 -0.382 0.000 1.200 48 P CA 0.003 62.938 63.100 -0.275 0.000 0.772 48 P CB 0.719 32.289 31.700 -0.216 0.000 0.855 49 A N 2.664 125.169 122.820 -0.526 0.000 2.019 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 49 A C 1.762 179.014 177.584 -0.552 0.000 1.164 49 A CA 1.562 53.123 52.037 -0.794 0.000 0.644 49 A CB -0.753 17.373 19.000 -1.456 0.000 0.805 49 A HN 0.567 nan 8.150 nan 0.000 0.449 50 E N 0.040 120.020 120.200 -0.368 0.000 2.112 50 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 50 E C 2.041 178.539 176.600 -0.169 0.000 0.979 50 E CA 1.454 57.715 56.400 -0.232 0.000 0.814 50 E CB -0.126 29.481 29.700 -0.156 0.000 0.762 50 E HN 0.845 nan 8.360 nan 0.000 0.460 51 K N 1.058 121.357 120.400 -0.168 0.000 2.137 51 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 51 K C 2.178 178.705 176.600 -0.122 0.000 1.052 51 K CA 0.645 56.861 56.287 -0.117 0.000 0.961 51 K CB -0.336 32.104 32.500 -0.100 0.000 0.741 51 K HN 0.155 nan 8.250 nan 0.000 0.452 52 L N 2.254 123.365 121.223 -0.186 0.000 2.021 52 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 52 L C 2.164 178.966 176.870 -0.113 0.000 1.074 52 L CA 2.510 57.234 54.840 -0.192 0.000 0.760 52 L CB -0.548 41.276 42.059 -0.392 0.000 0.889 52 L HN 0.607 nan 8.230 nan 0.000 0.433 53 T N -4.643 109.824 114.554 -0.146 0.000 3.060 53 T HA 0.016 4.366 4.350 -0.000 0.000 0.249 53 T C 1.026 175.689 174.700 -0.062 0.000 1.079 53 T CA 0.319 62.365 62.100 -0.090 0.000 1.013 53 T CB -0.507 68.281 68.868 -0.133 0.000 0.975 53 T HN 0.590 nan 8.240 nan 0.000 0.518 54 N N 0.719 119.379 118.700 -0.065 0.000 2.727 54 N HA -0.138 4.602 4.740 -0.000 0.000 0.249 54 N C -0.854 174.643 175.510 -0.023 0.000 1.048 54 N CA -0.119 52.909 53.050 -0.037 0.000 0.714 54 N CB -1.153 37.323 38.487 -0.018 0.000 0.959 54 N HN 0.538 nan 8.380 nan 0.000 0.544 55 L N 0.936 122.138 121.223 -0.034 0.000 2.379 55 L HA 0.319 4.659 4.340 -0.000 0.000 0.269 55 L C 0.687 177.565 176.870 0.013 0.000 1.084 55 L CA -0.607 54.233 54.840 0.001 0.000 0.802 55 L CB 1.012 43.071 42.059 -0.000 0.000 1.175 55 L HN 0.160 nan 8.230 nan 0.000 0.448 56 E N 2.122 122.347 120.200 0.043 0.000 2.360 56 E HA 0.142 4.492 4.350 -0.000 0.000 0.269 56 E C -2.255 174.375 176.600 0.051 0.000 1.022 56 E CA -1.660 54.767 56.400 0.046 0.000 0.887 56 E CB 0.230 29.965 29.700 0.058 0.000 0.990 56 E HN 0.283 nan 8.360 nan 0.000 0.426 57 P HA 0.042 nan 4.420 nan 0.000 0.267 57 P C 0.515 177.849 177.300 0.058 0.000 1.205 57 P CA 0.518 63.640 63.100 0.038 0.000 0.765 57 P CB 0.735 32.456 31.700 0.035 0.000 0.828 58 G N 2.488 111.329 108.800 0.068 0.000 2.231 58 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.206 58 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.206 58 G C 0.892 175.862 174.900 0.116 0.000 0.996 58 G CA -0.283 44.868 45.100 0.085 0.000 0.645 58 G HN 0.520 nan 8.290 nan 0.000 0.498 59 E N -0.142 120.152 120.200 0.156 0.000 2.285 59 E HA 0.192 4.542 4.350 -0.000 0.000 0.194 59 E C 0.901 177.700 176.600 0.332 0.000 0.997 59 E CA 0.349 56.907 56.400 0.262 0.000 0.845 59 E CB 0.327 30.230 29.700 0.340 0.000 0.782 59 E HN 0.472 nan 8.360 nan 0.000 0.491 60 L N 0.831 122.200 121.223 0.243 0.000 2.322 60 L HA 0.383 4.723 4.340 -0.000 0.000 0.279 60 L C -0.648 176.399 176.870 0.296 0.000 1.036 60 L CA -0.860 54.143 54.840 0.272 0.000 0.807 60 L CB 1.083 43.196 42.059 0.090 0.000 1.226 60 L HN -0.065 nan 8.230 nan 0.000 0.433 61 F N 3.036 123.091 119.950 0.175 0.000 2.477 61 F HA 0.587 5.114 4.527 -0.000 0.000 0.335 61 F C -0.754 175.161 175.800 0.191 0.000 1.130 61 F CA -0.656 57.436 58.000 0.152 0.000 0.948 61 F CB 1.450 40.536 39.000 0.142 0.000 1.154 61 F HN -0.010 nan 8.300 nan 0.000 0.439 62 V N 5.664 125.401 119.914 -0.295 0.000 2.487 62 V HA 0.316 4.436 4.120 -0.000 0.000 0.298 62 V C -1.114 174.905 176.094 -0.125 0.000 1.028 62 V CA -0.760 61.480 62.300 -0.100 0.000 0.860 62 V CB 1.406 33.178 31.823 -0.085 0.000 0.991 62 V HN 0.767 nan 8.190 nan 0.000 0.427 63 H N 4.858 123.894 119.070 -0.057 0.000 2.489 63 H HA 0.681 5.237 4.556 -0.000 0.000 0.343 63 H C -0.485 174.869 175.328 0.043 0.000 1.086 63 H CA -0.576 55.453 56.048 -0.030 0.000 1.198 63 H CB 1.114 30.876 29.762 0.000 0.000 1.490 63 H HN 0.578 nan 8.280 nan 0.000 0.504 64 R N 4.056 124.273 120.500 -0.471 0.000 2.513 64 R HA 0.304 4.644 4.340 -0.000 0.000 0.301 64 R C -0.987 175.038 176.300 -0.459 0.000 0.968 64 R CA -1.033 54.862 56.100 -0.342 0.000 0.872 64 R CB 1.457 31.666 30.300 -0.152 0.000 1.177 64 R HN 0.886 nan 8.270 nan 0.000 0.444 65 N N -0.995 117.550 118.700 -0.258 0.000 2.647 65 N HA 0.199 4.939 4.740 -0.000 0.000 0.266 65 N C -1.040 174.499 175.510 0.047 0.000 1.373 65 N CA -0.856 52.133 53.050 -0.102 0.000 0.807 65 N CB 1.133 39.648 38.487 0.046 0.000 1.513 65 N HN 0.100 nan 8.380 nan 0.000 0.505 66 V N 0.755 120.704 119.914 0.058 0.000 2.450 66 V HA 0.402 4.522 4.120 -0.000 0.000 0.281 66 V C 1.108 177.389 176.094 0.313 0.000 1.019 66 V CA 0.681 63.067 62.300 0.143 0.000 1.062 66 V CB -0.585 31.270 31.823 0.053 0.000 0.979 66 V HN 1.195 nan 8.190 nan 0.000 0.477 67 A N 5.310 128.265 122.820 0.226 0.000 2.887 67 A HA -0.211 4.109 4.320 -0.000 0.000 0.257 67 A C 0.970 178.659 177.584 0.174 0.000 1.372 67 A CA 0.737 52.888 52.037 0.190 0.000 0.879 67 A CB -2.189 16.917 19.000 0.176 0.000 1.082 67 A HN 2.007 nan 8.150 nan 0.000 0.703 68 N N -1.767 117.044 118.700 0.186 0.000 2.686 68 N HA -0.245 4.495 4.740 -0.000 0.000 0.261 68 N C -0.236 175.349 175.510 0.125 0.000 1.001 68 N CA 1.555 54.694 53.050 0.150 0.000 0.764 68 N CB -1.409 37.148 38.487 0.117 0.000 0.898 68 N HN 0.916 nan 8.380 nan 0.000 0.544 69 Q N -0.052 119.846 119.800 0.164 0.000 2.214 69 Q HA 0.550 4.890 4.340 -0.000 0.000 0.251 69 Q C -0.105 175.915 176.000 0.034 0.000 0.936 69 Q CA -0.792 55.036 55.803 0.042 0.000 0.894 69 Q CB 2.158 30.835 28.738 -0.102 0.000 1.252 69 Q HN 0.234 nan 8.270 nan 0.000 0.448 70 V N 3.729 123.603 119.914 -0.067 0.000 2.266 70 V HA 0.318 4.438 4.120 -0.000 0.000 0.271 70 V C -0.218 175.737 176.094 -0.233 0.000 1.032 70 V CA -0.352 61.889 62.300 -0.097 0.000 0.806 70 V CB 0.422 32.201 31.823 -0.073 0.000 1.052 70 V HN 0.627 nan 8.190 nan 0.000 0.449 71 I N 3.737 124.122 120.570 -0.308 0.000 2.428 71 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 71 I C 1.719 177.658 176.117 -0.296 0.000 1.019 71 I CA -0.477 60.531 61.300 -0.487 0.000 1.351 71 I CB 1.054 38.652 38.000 -0.670 0.000 1.412 71 I HN 0.592 nan 8.210 nan 0.000 0.513 72 H N 3.207 122.141 119.070 -0.226 0.000 2.357 72 H HA -0.148 4.408 4.556 -0.000 0.000 0.296 72 H C 1.572 176.830 175.328 -0.116 0.000 1.108 72 H CA 2.110 58.070 56.048 -0.147 0.000 1.273 72 H CB -0.369 29.327 29.762 -0.110 0.000 1.367 72 H HN 0.669 nan 8.280 nan 0.000 0.498 73 T N -1.697 112.872 114.554 0.026 0.000 3.228 73 T HA 0.107 4.457 4.350 -0.000 0.000 0.278 73 T C 0.032 174.763 174.700 0.052 0.000 1.014 73 T CA -0.456 61.665 62.100 0.034 0.000 0.904 73 T CB 0.101 69.012 68.868 0.071 0.000 1.110 73 T HN -0.008 nan 8.240 nan 0.000 0.541 74 D N 0.684 121.099 120.400 0.025 0.000 2.339 74 D HA 0.277 4.917 4.640 -0.000 0.000 0.241 74 D C 0.433 176.803 176.300 0.118 0.000 1.183 74 D CA -1.140 52.930 54.000 0.117 0.000 0.859 74 D CB 0.231 41.111 40.800 0.135 0.000 1.067 74 D HN 0.162 nan 8.370 nan 0.000 0.484 75 F N 3.448 123.432 119.950 0.056 0.000 2.234 75 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 75 F C 2.091 177.903 175.800 0.019 0.000 1.087 75 F CA 0.660 58.678 58.000 0.031 0.000 1.340 75 F CB 0.113 39.131 39.000 0.031 0.000 1.031 75 F HN 0.417 nan 8.300 nan 0.000 0.500 76 N N 0.206 119.069 118.700 0.270 0.000 2.028 76 N HA -0.255 4.485 4.740 -0.000 0.000 0.194 76 N C 2.207 177.723 175.510 0.011 0.000 1.050 76 N CA 1.906 55.052 53.050 0.159 0.000 0.848 76 N CB -1.088 37.501 38.487 0.169 0.000 1.038 76 N HN 0.401 nan 8.380 nan 0.000 0.423 77 C N 0.378 119.659 119.300 -0.032 0.000 2.425 77 C HA 0.059 4.519 4.460 -0.000 0.000 0.277 77 C C 2.945 177.850 174.990 -0.142 0.000 1.280 77 C CA 0.258 59.140 59.018 -0.226 0.000 1.744 77 C CB -1.463 26.237 27.740 -0.067 0.000 1.989 77 C HN 0.505 nan 8.230 nan 0.000 0.491 78 L N 0.920 122.089 121.223 -0.089 0.000 2.083 78 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 78 L C 2.812 179.619 176.870 -0.106 0.000 1.083 78 L CA 2.114 56.877 54.840 -0.128 0.000 0.752 78 L CB -0.429 41.506 42.059 -0.206 0.000 0.899 78 L HN 0.326 nan 8.230 nan 0.000 0.433 79 S N -1.149 114.518 115.700 -0.055 0.000 2.348 79 S HA -0.173 4.297 4.470 -0.000 0.000 0.221 79 S C 1.999 176.640 174.600 0.068 0.000 1.033 79 S CA 1.492 59.709 58.200 0.028 0.000 1.010 79 S CB -0.368 62.907 63.200 0.126 0.000 0.891 79 S HN 0.246 nan 8.310 nan 0.000 0.442 80 V N 1.669 121.604 119.914 0.035 0.000 2.332 80 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 80 V C 2.314 178.511 176.094 0.171 0.000 1.055 80 V CA 1.498 63.877 62.300 0.132 0.000 1.038 80 V CB -1.002 30.812 31.823 -0.014 0.000 0.651 80 V HN 0.329 nan 8.190 nan 0.000 0.450 81 V N -0.192 119.747 119.914 0.041 0.000 2.295 81 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 81 V C 2.568 178.667 176.094 0.008 0.000 1.049 81 V CA 2.320 64.627 62.300 0.013 0.000 1.024 81 V CB -0.709 31.079 31.823 -0.057 0.000 0.648 81 V HN 0.561 nan 8.190 nan 0.000 0.447 82 Q N -0.765 119.039 119.800 0.007 0.000 2.084 82 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 82 Q C 2.231 178.263 176.000 0.054 0.000 0.978 82 Q CA 2.111 57.913 55.803 -0.002 0.000 0.844 82 Q CB -0.351 28.377 28.738 -0.017 0.000 0.898 82 Q HN 0.741 nan 8.270 nan 0.000 0.426 83 Y N 0.591 120.884 120.300 -0.012 0.000 2.200 83 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 83 Y C 2.133 177.990 175.900 -0.070 0.000 1.137 83 Y CA 1.711 59.801 58.100 -0.017 0.000 1.163 83 Y CB -0.526 37.959 38.460 0.042 0.000 0.988 83 Y HN 0.170 nan 8.280 nan 0.000 0.518 84 A N -0.870 121.903 122.820 -0.079 0.000 1.898 84 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 84 A C 2.330 179.790 177.584 -0.206 0.000 1.181 84 A CA 1.961 53.871 52.037 -0.212 0.000 0.620 84 A CB -1.205 17.826 19.000 0.052 0.000 0.819 84 A HN 0.310 nan 8.150 nan 0.000 0.442 85 V N 0.420 120.256 119.914 -0.129 0.000 2.255 85 V HA -0.162 3.958 4.120 -0.000 0.000 0.243 85 V C 2.090 178.098 176.094 -0.144 0.000 1.038 85 V CA 2.225 64.446 62.300 -0.131 0.000 1.008 85 V CB -0.740 31.008 31.823 -0.125 0.000 0.645 85 V HN 0.478 nan 8.190 nan 0.000 0.449 86 D N -0.294 120.029 120.400 -0.129 0.000 2.194 86 D HA -0.057 4.583 4.640 -0.000 0.000 0.204 86 D C 1.947 178.161 176.300 -0.144 0.000 0.964 86 D CA 1.063 54.997 54.000 -0.111 0.000 0.846 86 D CB 0.039 40.798 40.800 -0.069 0.000 0.962 86 D HN 0.355 nan 8.370 nan 0.000 0.490 87 V N 0.195 119.968 119.914 -0.234 0.000 2.521 87 V HA 0.046 4.166 4.120 -0.000 0.000 0.239 87 V C 2.328 178.197 176.094 -0.375 0.000 1.053 87 V CA 0.448 62.567 62.300 -0.302 0.000 1.073 87 V CB -0.174 31.415 31.823 -0.391 0.000 0.746 87 V HN 0.079 nan 8.190 nan 0.000 0.476 88 L N -0.136 120.771 121.223 -0.526 0.000 2.492 88 L HA 0.112 4.452 4.340 -0.000 0.000 0.223 88 L C 0.751 177.448 176.870 -0.288 0.000 1.132 88 L CA 0.266 54.836 54.840 -0.451 0.000 0.850 88 L CB -0.110 41.584 42.059 -0.610 0.000 0.966 88 L HN 0.298 nan 8.230 nan 0.000 0.454 89 K N 0.145 120.403 120.400 -0.237 0.000 3.117 89 K HA -0.164 4.156 4.320 -0.000 0.000 0.269 89 K C -0.252 176.258 176.600 -0.149 0.000 1.098 89 K CA 0.543 56.732 56.287 -0.163 0.000 0.785 89 K CB -2.354 30.069 32.500 -0.129 0.000 1.242 89 K HN 0.157 nan 8.250 nan 0.000 0.491 90 I N 1.415 121.889 120.570 -0.160 0.000 2.618 90 I HA -0.023 4.147 4.170 -0.000 0.000 0.284 90 I C 1.651 177.705 176.117 -0.106 0.000 1.146 90 I CA 0.505 61.737 61.300 -0.112 0.000 1.425 90 I CB 0.422 38.383 38.000 -0.066 0.000 1.383 90 I HN 0.185 nan 8.210 nan 0.000 0.562 91 E N 4.835 124.941 120.200 -0.157 0.000 2.474 91 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 91 E C -0.450 175.853 176.600 -0.495 0.000 1.039 91 E CA 0.262 56.467 56.400 -0.326 0.000 0.881 91 E CB 0.362 29.810 29.700 -0.420 0.000 0.970 91 E HN 0.511 nan 8.360 nan 0.000 0.486 92 H N 0.112 119.252 119.070 0.117 0.000 2.782 92 H HA 0.386 4.942 4.556 -0.000 0.000 0.347 92 H C -0.621 174.831 175.328 0.207 0.000 1.038 92 H CA -0.545 55.642 56.048 0.232 0.000 1.255 92 H CB 1.432 31.380 29.762 0.311 0.000 1.623 92 H HN -0.055 nan 8.280 nan 0.000 0.525 93 I N 4.773 125.510 120.570 0.279 0.000 2.389 93 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 93 I C -0.067 176.092 176.117 0.069 0.000 0.999 93 I CA -0.501 60.889 61.300 0.149 0.000 1.129 93 I CB 1.627 39.660 38.000 0.055 0.000 1.288 93 I HN 0.312 nan 8.210 nan 0.000 0.444 94 I N 6.973 127.477 120.570 -0.111 0.000 2.362 94 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 94 I C -0.202 175.599 176.117 -0.527 0.000 0.994 94 I CA -0.490 60.508 61.300 -0.504 0.000 1.158 94 I CB 1.653 39.100 38.000 -0.921 0.000 1.315 94 I HN 0.372 nan 8.210 nan 0.000 0.451 95 I N 5.813 126.117 120.570 -0.444 0.000 2.304 95 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 95 I C -0.361 175.522 176.117 -0.391 0.000 1.018 95 I CA -0.278 60.826 61.300 -0.327 0.000 1.260 95 I CB 1.314 39.227 38.000 -0.145 0.000 1.390 95 I HN 0.573 nan 8.210 nan 0.000 0.475 96 C N 6.456 125.520 119.300 -0.393 0.000 2.293 96 C HA 0.726 5.186 4.460 -0.000 0.000 0.323 96 C C 0.823 175.853 174.990 0.065 0.000 1.240 96 C CA -0.265 58.633 59.018 -0.200 0.000 1.497 96 C CB -0.264 27.259 27.740 -0.362 0.000 2.171 96 C HN 0.954 nan 8.230 nan 0.000 0.465 97 G N 3.408 112.292 108.800 0.140 0.000 2.557 97 G HA2 0.671 4.631 3.960 -0.000 0.000 0.292 97 G HA3 0.671 4.631 3.960 -0.000 0.000 0.292 97 G C -0.925 174.184 174.900 0.349 0.000 1.237 97 G CA -0.218 45.009 45.100 0.212 0.000 0.978 97 G HN 1.055 nan 8.290 nan 0.000 0.498 98 H N -3.313 115.852 119.070 0.159 0.000 3.037 98 H HA 0.625 5.181 4.556 -0.000 0.000 0.355 98 H C -0.178 175.222 175.328 0.120 0.000 1.263 98 H CA -0.554 55.611 56.048 0.196 0.000 1.129 98 H CB 0.967 30.891 29.762 0.269 0.000 1.861 98 H HN 0.677 nan 8.280 nan 0.000 0.546 99 T N -0.513 114.079 114.554 0.062 0.000 2.882 99 T HA 0.234 4.584 4.350 -0.000 0.000 0.287 99 T C 0.227 174.928 174.700 0.000 0.000 1.014 99 T CA -0.174 61.916 62.100 -0.017 0.000 1.049 99 T CB 0.218 69.091 68.868 0.007 0.000 1.001 99 T HN 0.915 nan 8.240 nan 0.000 0.525 100 N N -1.065 117.646 118.700 0.019 0.000 2.746 100 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 100 N C -0.567 174.988 175.510 0.075 0.000 1.055 100 N CA 0.613 53.723 53.050 0.100 0.000 0.699 100 N CB -1.743 36.803 38.487 0.099 0.000 0.919 100 N HN 0.906 nan 8.380 nan 0.000 0.548 101 C N -0.288 118.979 119.300 -0.054 0.000 2.303 101 C HA 0.621 5.081 4.460 -0.000 0.000 0.341 101 C C 2.197 177.276 174.990 0.147 0.000 1.244 101 C CA 0.051 58.995 59.018 -0.123 0.000 1.765 101 C CB -0.378 27.141 27.740 -0.368 0.000 2.379 101 C HN 0.659 nan 8.230 nan 0.000 0.530 102 G N 4.242 113.151 108.800 0.180 0.000 2.450 102 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.220 102 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.220 102 G C 1.539 176.529 174.900 0.150 0.000 1.130 102 G CA 1.076 46.282 45.100 0.177 0.000 0.760 102 G HN 1.016 nan 8.290 nan 0.000 0.557 103 G N 1.071 109.942 108.800 0.119 0.000 2.402 103 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 103 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 103 G C 1.654 176.591 174.900 0.062 0.000 1.162 103 G CA 0.789 45.956 45.100 0.111 0.000 0.777 103 G HN 0.318 nan 8.290 nan 0.000 0.539 104 I N 0.913 121.469 120.570 -0.023 0.000 2.226 104 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 104 I C 2.455 178.471 176.117 -0.168 0.000 1.100 104 I CA 1.152 62.370 61.300 -0.136 0.000 1.374 104 I CB -1.355 36.489 38.000 -0.260 0.000 1.057 104 I HN 0.238 nan 8.210 nan 0.000 0.413 105 H N 0.928 119.974 119.070 -0.040 0.000 2.352 105 H HA -0.081 4.475 4.556 -0.000 0.000 0.299 105 H C 2.278 177.598 175.328 -0.013 0.000 1.097 105 H CA 1.699 57.723 56.048 -0.039 0.000 1.311 105 H CB -0.097 29.650 29.762 -0.024 0.000 1.377 105 H HN 0.324 nan 8.280 nan 0.000 0.504 106 A N 1.164 124.058 122.820 0.124 0.000 1.902 106 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 106 A C 2.706 180.342 177.584 0.086 0.000 1.181 106 A CA 1.564 53.661 52.037 0.100 0.000 0.623 106 A CB -0.730 18.333 19.000 0.104 0.000 0.818 106 A HN 0.430 nan 8.150 nan 0.000 0.443 107 A N -0.779 122.081 122.820 0.066 0.000 1.972 107 A HA -0.073 4.247 4.320 -0.000 0.000 0.219 107 A C 2.169 179.797 177.584 0.073 0.000 1.169 107 A CA 1.752 53.834 52.037 0.076 0.000 0.635 107 A CB -0.478 18.555 19.000 0.054 0.000 0.810 107 A HN 0.532 nan 8.150 nan 0.000 0.446 108 M N -0.449 119.130 119.600 -0.035 0.000 2.447 108 M HA 0.138 4.618 4.480 -0.000 0.000 0.264 108 M C 1.160 177.515 176.300 0.091 0.000 1.095 108 M CA 0.387 55.617 55.300 -0.117 0.000 1.125 108 M CB -0.169 32.234 32.600 -0.329 0.000 1.389 108 M HN 0.390 nan 8.290 nan 0.000 0.459 109 A N 0.300 123.177 122.820 0.095 0.000 2.386 109 A HA 0.048 4.368 4.320 -0.000 0.000 0.248 109 A C 0.326 177.991 177.584 0.135 0.000 1.082 109 A CA -0.227 51.877 52.037 0.111 0.000 0.789 109 A CB 0.173 19.224 19.000 0.086 0.000 1.025 109 A HN 0.188 nan 8.150 nan 0.000 0.490 110 D N 0.316 120.788 120.400 0.120 0.000 2.325 110 D HA 0.102 4.742 4.640 -0.000 0.000 0.234 110 D C -0.044 176.304 176.300 0.078 0.000 1.122 110 D CA 0.489 54.553 54.000 0.107 0.000 0.850 110 D CB -0.063 40.793 40.800 0.094 0.000 0.921 110 D HN 0.471 nan 8.370 nan 0.000 0.513 111 K N 0.495 120.940 120.400 0.075 0.000 2.118 111 K HA 0.229 4.548 4.320 -0.000 0.000 0.267 111 K C -0.454 176.181 176.600 0.058 0.000 0.991 111 K CA -0.675 55.648 56.287 0.059 0.000 0.916 111 K CB 1.263 33.795 32.500 0.054 0.000 1.041 111 K HN -0.093 nan 8.250 nan 0.000 0.455 112 D N 3.472 123.900 120.400 0.046 0.000 2.422 112 D HA 0.074 4.714 4.640 -0.000 0.000 0.227 112 D C 0.794 177.119 176.300 0.042 0.000 1.190 112 D CA 0.078 54.104 54.000 0.043 0.000 0.905 112 D CB 0.603 41.424 40.800 0.034 0.000 1.034 112 D HN 0.339 nan 8.370 nan 0.000 0.507 113 L N 1.079 122.332 121.223 0.049 0.000 2.558 113 L HA 0.181 4.521 4.340 -0.000 0.000 0.225 113 L C 1.554 178.449 176.870 0.042 0.000 1.128 113 L CA 0.097 54.965 54.840 0.046 0.000 0.868 113 L CB -0.185 41.908 42.059 0.056 0.000 1.006 113 L HN 0.545 nan 8.230 nan 0.000 0.454 114 G N 0.336 109.163 108.800 0.044 0.000 2.516 114 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 114 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 114 G C 0.171 175.102 174.900 0.051 0.000 1.165 114 G CA -0.034 45.090 45.100 0.040 0.000 1.013 114 G HN -0.035 nan 8.290 nan 0.000 0.590 115 L N 0.456 121.707 121.223 0.046 0.000 2.042 115 L HA 0.079 4.419 4.340 -0.000 0.000 0.210 115 L C 2.736 179.661 176.870 0.092 0.000 1.076 115 L CA 3.039 57.915 54.840 0.059 0.000 0.749 115 L CB -0.608 41.475 42.059 0.040 0.000 0.893 115 L HN 0.772 nan 8.230 nan 0.000 0.432 116 I N -0.129 120.489 120.570 0.080 0.000 2.335 116 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 116 I C 2.028 178.256 176.117 0.184 0.000 1.129 116 I CA 1.307 62.680 61.300 0.120 0.000 1.402 116 I CB -0.587 37.456 38.000 0.072 0.000 1.069 116 I HN 0.369 nan 8.210 nan 0.000 0.424 117 N N 1.194 119.972 118.700 0.130 0.000 2.149 117 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 117 N C 1.538 177.121 175.510 0.121 0.000 1.019 117 N CA 1.433 54.555 53.050 0.120 0.000 0.857 117 N CB -0.532 38.005 38.487 0.083 0.000 0.997 117 N HN 0.494 nan 8.380 nan 0.000 0.426 118 N N -0.278 118.498 118.700 0.126 0.000 2.188 118 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 118 N C 1.615 177.217 175.510 0.154 0.000 1.018 118 N CA 0.606 53.717 53.050 0.101 0.000 0.858 118 N CB -0.406 38.143 38.487 0.104 0.000 0.989 118 N HN 0.481 nan 8.380 nan 0.000 0.426 119 W N 2.327 123.673 121.300 0.076 0.000 2.338 119 W HA -0.078 4.582 4.660 0.000 0.000 0.304 119 W C 1.341 177.957 176.519 0.162 0.000 1.212 119 W CA 0.813 58.243 57.345 0.141 0.000 1.264 119 W CB -0.115 29.407 29.460 0.103 0.000 1.142 119 W HN 0.017 nan 8.180 nan 0.000 0.512 120 L N 0.500 121.863 121.223 0.233 0.000 2.492 120 L HA -0.111 4.229 4.340 -0.000 0.000 0.223 120 L C 2.393 179.301 176.870 0.063 0.000 1.132 120 L CA -0.005 54.915 54.840 0.134 0.000 0.850 120 L CB -0.777 41.391 42.059 0.181 0.000 0.966 120 L HN -0.083 nan 8.230 nan 0.000 0.454 121 L N -0.497 120.723 121.223 -0.005 0.000 2.187 121 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 121 L C 2.730 179.530 176.870 -0.118 0.000 1.100 121 L CA 0.922 55.717 54.840 -0.075 0.000 0.765 121 L CB -0.602 41.368 42.059 -0.149 0.000 0.904 121 L HN 0.421 nan 8.230 nan 0.000 0.437 122 H N -0.476 118.568 119.070 -0.044 0.000 2.389 122 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 122 H C 2.366 177.686 175.328 -0.013 0.000 1.081 122 H CA 1.614 57.619 56.048 -0.072 0.000 1.345 122 H CB -0.047 29.593 29.762 -0.202 0.000 1.393 122 H HN 0.378 nan 8.280 nan 0.000 0.520 123 I N 0.597 121.232 120.570 0.109 0.000 2.394 123 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 123 I C 2.648 178.892 176.117 0.211 0.000 1.136 123 I CA 0.875 62.246 61.300 0.119 0.000 1.425 123 I CB -0.134 37.910 38.000 0.073 0.000 1.079 123 I HN 0.094 nan 8.210 nan 0.000 0.425 124 R N 0.574 121.205 120.500 0.219 0.000 2.075 124 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 124 R C 1.834 178.293 176.300 0.264 0.000 1.126 124 R CA 1.471 57.761 56.100 0.316 0.000 0.963 124 R CB -0.393 30.033 30.300 0.211 0.000 0.858 124 R HN 0.343 nan 8.270 nan 0.000 0.435 125 D N 0.857 121.357 120.400 0.166 0.000 2.123 125 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 125 D C 1.907 178.364 176.300 0.263 0.000 0.992 125 D CA 1.075 55.176 54.000 0.167 0.000 0.833 125 D CB -0.194 40.670 40.800 0.106 0.000 0.954 125 D HN 0.203 nan 8.370 nan 0.000 0.455 126 I N -0.064 120.666 120.570 0.267 0.000 2.208 126 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 126 I C 2.341 178.718 176.117 0.433 0.000 1.097 126 I CA 0.795 62.286 61.300 0.319 0.000 1.363 126 I CB -0.177 37.978 38.000 0.259 0.000 1.051 126 I HN 0.160 nan 8.210 nan 0.000 0.413 127 W N 1.527 122.936 121.300 0.182 0.000 2.358 127 W HA -0.282 4.378 4.660 -0.000 0.000 0.303 127 W C 2.309 178.932 176.519 0.173 0.000 1.208 127 W CA 1.135 58.577 57.345 0.161 0.000 1.274 127 W CB -0.916 28.614 29.460 0.117 0.000 1.138 127 W HN 0.165 nan 8.180 nan 0.000 0.515 128 F N 1.736 121.736 119.950 0.083 0.000 2.234 128 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 128 F C 2.494 178.292 175.800 -0.003 0.000 1.087 128 F CA 2.380 60.341 58.000 -0.066 0.000 1.340 128 F CB -0.550 38.395 39.000 -0.093 0.000 1.031 128 F HN -0.149 nan 8.300 nan 0.000 0.500 129 K N -0.729 119.739 120.400 0.114 0.000 2.148 129 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 129 K C 0.554 176.969 176.600 -0.308 0.000 1.050 129 K CA 1.385 57.613 56.287 -0.099 0.000 0.942 129 K CB -0.262 32.195 32.500 -0.072 0.000 0.724 129 K HN 0.374 nan 8.250 nan 0.000 0.446 130 H N -1.099 118.002 119.070 0.052 0.000 2.481 130 H HA 0.142 4.698 4.556 -0.000 0.000 0.273 130 H C 1.057 176.423 175.328 0.064 0.000 1.145 130 H CA 0.160 56.242 56.048 0.057 0.000 0.964 130 H CB 1.034 30.849 29.762 0.089 0.000 1.722 130 H HN 0.356 nan 8.280 nan 0.000 0.573 131 G N -0.289 108.514 108.800 0.006 0.000 2.422 131 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 131 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 131 G C 1.438 176.357 174.900 0.032 0.000 1.140 131 G CA 0.238 45.312 45.100 -0.043 0.000 0.775 131 G HN 0.471 nan 8.290 nan 0.000 0.545 132 H N 0.076 119.104 119.070 -0.070 0.000 2.293 132 H HA 0.022 4.578 4.556 -0.000 0.000 0.300 132 H C 2.507 177.845 175.328 0.015 0.000 1.082 132 H CA 1.361 57.388 56.048 -0.035 0.000 1.308 132 H CB -0.075 29.657 29.762 -0.050 0.000 1.375 132 H HN 0.275 nan 8.280 nan 0.000 0.495 133 L N 0.650 121.915 121.223 0.072 0.000 1.951 133 L HA -0.263 4.077 4.340 -0.000 0.000 0.222 133 L C 2.681 179.558 176.870 0.013 0.000 1.078 133 L CA 1.571 56.428 54.840 0.028 0.000 0.778 133 L CB -0.464 41.651 42.059 0.094 0.000 0.893 133 L HN 0.271 nan 8.230 nan 0.000 0.436 134 L N -0.430 120.848 121.223 0.092 0.000 2.079 134 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 134 L C 2.499 179.428 176.870 0.098 0.000 1.081 134 L CA 1.247 56.153 54.840 0.110 0.000 0.752 134 L CB -1.050 41.149 42.059 0.233 0.000 0.896 134 L HN 0.462 nan 8.230 nan 0.000 0.433 135 G N -0.457 108.395 108.800 0.086 0.000 2.559 135 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 135 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 135 G C 1.562 176.449 174.900 -0.022 0.000 1.126 135 G CA 0.250 45.379 45.100 0.049 0.000 0.778 135 G HN 0.331 nan 8.290 nan 0.000 0.543 136 K N -0.590 119.767 120.400 -0.073 0.000 2.393 136 K HA 0.304 4.624 4.320 -0.000 0.000 0.193 136 K C 0.514 177.087 176.600 -0.045 0.000 1.026 136 K CA -0.225 56.009 56.287 -0.089 0.000 1.064 136 K CB 0.267 32.675 32.500 -0.154 0.000 0.833 136 K HN 0.221 nan 8.250 nan 0.000 0.521 137 L N 0.887 122.097 121.223 -0.022 0.000 2.357 137 L HA 0.155 4.495 4.340 -0.000 0.000 0.273 137 L C 0.527 177.393 176.870 -0.006 0.000 1.080 137 L CA -0.606 54.224 54.840 -0.016 0.000 0.803 137 L CB 1.488 43.537 42.059 -0.017 0.000 1.174 137 L HN -0.009 nan 8.230 nan 0.000 0.443 138 S N 2.591 118.286 115.700 -0.009 0.000 2.563 138 S HA 0.034 4.504 4.470 -0.000 0.000 0.294 138 S C -1.463 173.137 174.600 -0.000 0.000 1.279 138 S CA -0.968 57.230 58.200 -0.003 0.000 1.069 138 S CB 0.717 63.913 63.200 -0.006 0.000 0.828 138 S HN 0.377 nan 8.310 nan 0.000 0.497 139 P HA -0.172 nan 4.420 nan 0.000 0.217 139 P C 1.218 178.518 177.300 -0.000 0.000 1.151 139 P CA 1.187 64.295 63.100 0.013 0.000 0.849 139 P CB -0.025 31.691 31.700 0.026 0.000 0.787 140 E N -0.667 119.535 120.200 0.002 0.000 2.511 140 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 140 E C 0.983 177.579 176.600 -0.007 0.000 1.066 140 E CA 0.817 57.219 56.400 0.003 0.000 0.871 140 E CB -0.333 29.371 29.700 0.007 0.000 0.863 140 E HN 0.195 nan 8.360 nan 0.000 0.520 141 K N 0.694 121.082 120.400 -0.020 0.000 2.355 141 K HA 0.223 4.543 4.320 -0.000 0.000 0.198 141 K C 1.814 178.379 176.600 -0.058 0.000 1.039 141 K CA -0.110 56.158 56.287 -0.032 0.000 1.075 141 K CB 0.381 32.865 32.500 -0.028 0.000 0.870 141 K HN 0.070 nan 8.250 nan 0.000 0.540 142 R N 0.866 121.323 120.500 -0.071 0.000 2.075 142 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 142 R C 2.238 178.429 176.300 -0.182 0.000 1.126 142 R CA 1.471 57.500 56.100 -0.118 0.000 0.963 142 R CB -0.283 29.941 30.300 -0.127 0.000 0.858 142 R HN 0.119 nan 8.270 nan 0.000 0.435 143 A N 0.989 123.695 122.820 -0.190 0.000 1.908 143 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 143 A C 1.904 179.349 177.584 -0.232 0.000 1.181 143 A CA 1.785 53.655 52.037 -0.279 0.000 0.627 143 A CB -0.534 18.260 19.000 -0.345 0.000 0.818 143 A HN 0.283 nan 8.150 nan 0.000 0.445 144 D N -1.212 119.100 120.400 -0.147 0.000 2.144 144 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 144 D C 1.848 178.087 176.300 -0.101 0.000 0.978 144 D CA 1.687 55.624 54.000 -0.106 0.000 0.833 144 D CB -0.018 40.745 40.800 -0.062 0.000 0.961 144 D HN 0.362 nan 8.370 nan 0.000 0.470 145 M N 0.527 120.064 119.600 -0.106 0.000 2.123 145 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 145 M C 1.961 178.186 176.300 -0.124 0.000 1.069 145 M CA 0.984 56.224 55.300 -0.101 0.000 1.133 145 M CB -0.687 31.858 32.600 -0.092 0.000 1.356 145 M HN 0.038 nan 8.290 nan 0.000 0.415 146 L N -0.233 120.892 121.223 -0.162 0.000 2.191 146 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 146 L C 1.893 178.682 176.870 -0.134 0.000 1.103 146 L CA 2.008 56.745 54.840 -0.173 0.000 0.769 146 L CB -1.026 40.875 42.059 -0.263 0.000 0.908 146 L HN 0.408 nan 8.230 nan 0.000 0.438 147 T N -0.682 113.790 114.554 -0.137 0.000 2.746 147 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 147 T C 1.860 176.526 174.700 -0.057 0.000 1.039 147 T CA 1.762 63.800 62.100 -0.104 0.000 1.142 147 T CB -0.106 68.691 68.868 -0.118 0.000 0.866 147 T HN 0.363 nan 8.240 nan 0.000 0.444 148 K N 0.660 121.027 120.400 -0.056 0.000 2.001 148 K HA 0.106 4.426 4.320 -0.000 0.000 0.208 148 K C 2.263 178.840 176.600 -0.039 0.000 1.048 148 K CA 1.052 57.321 56.287 -0.031 0.000 0.932 148 K CB -0.304 32.174 32.500 -0.037 0.000 0.715 148 K HN 0.260 nan 8.250 nan 0.000 0.437 149 I N 1.654 122.176 120.570 -0.080 0.000 2.208 149 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 149 I C 2.272 178.365 176.117 -0.040 0.000 1.097 149 I CA 1.131 62.364 61.300 -0.111 0.000 1.363 149 I CB -0.362 37.508 38.000 -0.216 0.000 1.051 149 I HN 0.249 nan 8.210 nan 0.000 0.413 150 N N 0.816 119.499 118.700 -0.028 0.000 2.069 150 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 150 N C 1.755 177.282 175.510 0.027 0.000 1.031 150 N CA 1.551 54.605 53.050 0.007 0.000 0.852 150 N CB -0.214 38.267 38.487 -0.011 0.000 1.018 150 N HN 0.076 nan 8.380 nan 0.000 0.423 151 V N 0.691 120.619 119.914 0.022 0.000 2.332 151 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 151 V C 2.396 178.528 176.094 0.062 0.000 1.055 151 V CA 1.945 64.267 62.300 0.037 0.000 1.038 151 V CB -1.247 30.602 31.823 0.042 0.000 0.651 151 V HN 0.518 nan 8.190 nan 0.000 0.450 152 A N -0.479 122.385 122.820 0.072 0.000 1.877 152 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 152 A C 2.208 179.923 177.584 0.220 0.000 1.186 152 A CA 1.738 53.854 52.037 0.132 0.000 0.620 152 A CB -0.449 18.603 19.000 0.086 0.000 0.822 152 A HN 0.544 nan 8.150 nan 0.000 0.443 153 E N -0.300 120.022 120.200 0.204 0.000 2.150 153 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 153 E C 2.149 178.840 176.600 0.152 0.000 0.985 153 E CA 0.995 57.540 56.400 0.242 0.000 0.814 153 E CB -0.264 29.568 29.700 0.219 0.000 0.752 153 E HN 0.585 nan 8.360 nan 0.000 0.466 154 Q N 0.280 120.131 119.800 0.084 0.000 2.119 154 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 154 Q C 2.469 178.492 176.000 0.039 0.000 0.972 154 Q CA 0.633 56.452 55.803 0.026 0.000 0.847 154 Q CB -0.542 28.200 28.738 0.006 0.000 0.903 154 Q HN 0.181 nan 8.270 nan 0.000 0.433 155 V N 0.308 120.269 119.914 0.078 0.000 2.407 155 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 155 V C 2.050 178.225 176.094 0.134 0.000 1.055 155 V CA 1.588 63.941 62.300 0.088 0.000 1.049 155 V CB -0.781 31.104 31.823 0.104 0.000 0.662 155 V HN 0.221 nan 8.190 nan 0.000 0.455 156 Y N 2.027 122.326 120.300 -0.001 0.000 2.181 156 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 156 Y C 2.516 178.371 175.900 -0.075 0.000 1.146 156 Y CA 1.707 59.745 58.100 -0.104 0.000 1.164 156 Y CB -0.433 37.810 38.460 -0.361 0.000 0.982 156 Y HN 0.298 nan 8.280 nan 0.000 0.515 157 N N 0.119 118.799 118.700 -0.033 0.000 2.120 157 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 157 N C 1.893 177.349 175.510 -0.090 0.000 1.024 157 N CA 1.347 54.345 53.050 -0.085 0.000 0.852 157 N CB -0.834 37.582 38.487 -0.118 0.000 1.003 157 N HN 0.382 nan 8.380 nan 0.000 0.424 158 L N 0.926 122.107 121.223 -0.070 0.000 2.046 158 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 158 L C 1.941 178.735 176.870 -0.127 0.000 1.077 158 L CA 1.733 56.520 54.840 -0.089 0.000 0.747 158 L CB -1.075 40.946 42.059 -0.063 0.000 0.896 158 L HN 0.172 nan 8.230 nan 0.000 0.432 159 G N -1.342 107.417 108.800 -0.069 0.000 2.534 159 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 159 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 159 G C 1.594 176.456 174.900 -0.064 0.000 1.128 159 G CA 0.395 45.489 45.100 -0.009 0.000 0.784 159 G HN 0.421 nan 8.290 nan 0.000 0.542 160 R N 0.344 120.740 120.500 -0.173 0.000 2.312 160 R HA 0.135 4.475 4.340 -0.000 0.000 0.205 160 R C 1.067 177.277 176.300 -0.150 0.000 0.904 160 R CA 0.376 56.364 56.100 -0.188 0.000 1.052 160 R CB 0.112 30.229 30.300 -0.304 0.000 1.014 160 R HN 0.323 nan 8.270 nan 0.000 0.503 161 T N -0.931 113.536 114.554 -0.145 0.000 2.937 161 T HA -0.056 4.294 4.350 -0.000 0.000 0.316 161 T C 1.505 176.114 174.700 -0.152 0.000 1.079 161 T CA 0.090 62.106 62.100 -0.141 0.000 1.131 161 T CB 1.436 70.212 68.868 -0.153 0.000 1.000 161 T HN 0.195 nan 8.240 nan 0.000 0.549 162 S N 2.715 118.336 115.700 -0.132 0.000 2.419 162 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 162 S C 1.862 176.379 174.600 -0.139 0.000 1.019 162 S CA 0.980 59.109 58.200 -0.119 0.000 0.982 162 S CB -0.859 62.280 63.200 -0.100 0.000 0.789 162 S HN 0.739 nan 8.310 nan 0.000 0.490 163 I N 1.276 121.748 120.570 -0.164 0.000 2.163 163 I HA -0.118 4.052 4.170 -0.000 0.000 0.240 163 I C 2.491 178.455 176.117 -0.254 0.000 1.081 163 I CA 1.051 62.243 61.300 -0.179 0.000 1.353 163 I CB -0.505 37.393 38.000 -0.171 0.000 1.054 163 I HN 0.184 nan 8.210 nan 0.000 0.407 164 V N 0.650 120.353 119.914 -0.352 0.000 2.358 164 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 164 V C 2.410 178.094 176.094 -0.683 0.000 1.047 164 V CA 1.678 63.598 62.300 -0.634 0.000 1.035 164 V CB -0.653 30.701 31.823 -0.782 0.000 0.658 164 V HN 0.347 nan 8.190 nan 0.000 0.452 165 K N -0.010 120.178 120.400 -0.354 0.000 2.147 165 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 165 K C 2.383 178.974 176.600 -0.014 0.000 1.049 165 K CA 1.601 57.848 56.287 -0.065 0.000 0.936 165 K CB -0.197 32.301 32.500 -0.003 0.000 0.722 165 K HN 0.411 nan 8.250 nan 0.000 0.446 166 S N 0.814 116.465 115.700 -0.082 0.000 2.371 166 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 166 S C 2.096 176.673 174.600 -0.040 0.000 1.029 166 S CA 1.009 59.181 58.200 -0.046 0.000 0.978 166 S CB -0.081 63.081 63.200 -0.063 0.000 0.833 166 S HN 0.402 nan 8.310 nan 0.000 0.466 167 A N 1.588 124.338 122.820 -0.117 0.000 1.883 167 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 167 A C 1.878 179.476 177.584 0.023 0.000 1.186 167 A CA 1.358 53.332 52.037 -0.105 0.000 0.624 167 A CB -0.975 17.893 19.000 -0.220 0.000 0.822 167 A HN 0.608 nan 8.150 nan 0.000 0.444 168 W N 0.111 121.389 121.300 -0.037 0.000 2.338 168 W HA -0.119 4.541 4.660 0.000 0.000 0.304 168 W C 2.230 178.732 176.519 -0.027 0.000 1.212 168 W CA 1.252 58.578 57.345 -0.032 0.000 1.264 168 W CB -1.113 28.328 29.460 -0.031 0.000 1.142 168 W HN 0.533 nan 8.180 nan 0.000 0.512 169 E N -0.466 119.857 120.200 0.206 0.000 2.268 169 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 169 E C 2.169 178.808 176.600 0.065 0.000 0.995 169 E CA 0.625 57.090 56.400 0.108 0.000 0.836 169 E CB -0.218 29.526 29.700 0.074 0.000 0.763 169 E HN 0.163 nan 8.360 nan 0.000 0.491 170 R N -0.332 120.202 120.500 0.057 0.000 2.275 170 R HA -0.047 4.293 4.340 -0.000 0.000 0.199 170 R C 0.984 177.306 176.300 0.036 0.000 0.989 170 R CA 0.864 56.983 56.100 0.031 0.000 1.016 170 R CB 0.182 30.488 30.300 0.011 0.000 0.918 170 R HN 0.248 nan 8.270 nan 0.000 0.473 171 G N 0.853 109.690 108.800 0.062 0.000 2.141 171 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.242 171 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.242 171 G C -0.163 174.771 174.900 0.057 0.000 0.982 171 G CA 0.308 45.441 45.100 0.056 0.000 0.662 171 G HN 0.500 nan 8.290 nan 0.000 0.527 172 Q N 0.325 120.163 119.800 0.063 0.000 2.352 172 Q HA 0.397 4.737 4.340 -0.000 0.000 0.260 172 Q C 0.557 176.604 176.000 0.078 0.000 0.976 172 Q CA -0.268 55.560 55.803 0.041 0.000 0.881 172 Q CB 0.406 29.145 28.738 0.003 0.000 1.235 172 Q HN 0.351 nan 8.270 nan 0.000 0.419 173 K N 4.036 124.459 120.400 0.039 0.000 2.349 173 K HA 0.280 4.600 4.320 -0.000 0.000 0.289 173 K C -1.551 175.063 176.600 0.024 0.000 1.064 173 K CA -0.291 56.021 56.287 0.041 0.000 0.947 173 K CB 0.261 32.764 32.500 0.005 0.000 1.007 173 K HN 0.436 nan 8.250 nan 0.000 0.478 174 L N 3.576 124.858 121.223 0.099 0.000 2.639 174 L HA 0.271 4.611 4.340 -0.000 0.000 0.264 174 L C -1.452 175.537 176.870 0.199 0.000 0.948 174 L CA -0.044 54.848 54.840 0.088 0.000 0.912 174 L CB 1.893 43.974 42.059 0.038 0.000 1.294 174 L HN 0.657 nan 8.230 nan 0.000 0.412 175 S N 4.895 120.658 115.700 0.106 0.000 2.501 175 S HA 0.889 5.359 4.470 -0.000 0.000 0.301 175 S C -0.617 173.964 174.600 -0.032 0.000 1.096 175 S CA -0.838 57.408 58.200 0.078 0.000 1.063 175 S CB 1.561 64.838 63.200 0.129 0.000 1.042 175 S HN 0.600 nan 8.310 nan 0.000 0.494 176 L N 3.524 124.666 121.223 -0.135 0.000 2.329 176 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 176 L C -0.070 176.547 176.870 -0.421 0.000 1.014 176 L CA -0.794 53.951 54.840 -0.159 0.000 0.814 176 L CB 1.148 43.213 42.059 0.010 0.000 1.257 176 L HN 0.705 nan 8.230 nan 0.000 0.424 177 H N 1.300 120.320 119.070 -0.083 0.000 2.747 177 H HA 0.620 5.176 4.556 -0.000 0.000 0.371 177 H C -0.500 174.613 175.328 -0.359 0.000 1.161 177 H CA -0.861 55.059 56.048 -0.215 0.000 1.167 177 H CB 2.649 32.152 29.762 -0.430 0.000 1.732 177 H HN 0.746 nan 8.280 nan 0.000 0.544 178 G N 1.778 110.482 108.800 -0.161 0.000 2.782 178 G HA2 0.368 4.328 3.960 -0.000 0.000 0.280 178 G HA3 0.368 4.328 3.960 -0.000 0.000 0.280 178 G C -1.597 173.374 174.900 0.119 0.000 1.526 178 G CA -0.472 44.565 45.100 -0.106 0.000 1.083 178 G HN 0.297 nan 8.290 nan 0.000 0.552 179 W N 1.357 122.659 121.300 0.003 0.000 2.820 179 W HA 0.724 5.384 4.660 -0.000 0.000 0.350 179 W C -0.721 175.828 176.519 0.049 0.000 1.116 179 W CA -1.344 56.016 57.345 0.025 0.000 1.146 179 W CB 1.931 31.401 29.460 0.016 0.000 1.433 179 W HN 0.283 nan 8.180 nan 0.000 0.561 180 V N 2.201 122.314 119.914 0.333 0.000 2.540 180 V HA 0.332 4.452 4.120 -0.000 0.000 0.302 180 V C -0.882 175.404 176.094 0.321 0.000 1.035 180 V CA -0.997 61.464 62.300 0.269 0.000 0.873 180 V CB 1.762 33.677 31.823 0.155 0.000 0.992 180 V HN 0.364 nan 8.190 nan 0.000 0.428 181 F N 3.855 123.942 119.950 0.229 0.000 2.404 181 F HA 0.542 5.069 4.527 0.000 0.000 0.345 181 F C 0.078 175.982 175.800 0.172 0.000 1.110 181 F CA -0.126 58.001 58.000 0.211 0.000 1.130 181 F CB 1.121 40.270 39.000 0.249 0.000 1.129 181 F HN 0.509 nan 8.300 nan 0.000 0.500 182 D N 5.795 125.832 120.400 -0.605 0.000 2.427 182 D HA 0.179 4.819 4.640 -0.000 0.000 0.226 182 D C 1.087 176.924 176.300 -0.772 0.000 1.076 182 D CA -0.387 53.335 54.000 -0.463 0.000 0.849 182 D CB 1.456 42.134 40.800 -0.204 0.000 1.052 182 D HN 0.407 nan 8.370 nan 0.000 0.515 183 V N 3.108 122.736 119.914 -0.476 0.000 2.252 183 V HA -0.336 3.784 4.120 -0.000 0.000 0.249 183 V C 1.760 177.733 176.094 -0.202 0.000 1.056 183 V CA 1.898 64.046 62.300 -0.255 0.000 1.022 183 V CB -1.222 30.603 31.823 0.004 0.000 0.641 183 V HN 0.464 nan 8.190 nan 0.000 0.445 184 N N 1.830 120.448 118.700 -0.137 0.000 2.242 184 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 184 N C 1.105 176.556 175.510 -0.098 0.000 1.005 184 N CA 1.823 54.823 53.050 -0.084 0.000 0.877 184 N CB -0.290 38.167 38.487 -0.049 0.000 0.983 184 N HN 0.951 nan 8.380 nan 0.000 0.439 185 D N -3.916 116.387 120.400 -0.162 0.000 2.516 185 D HA 0.188 4.828 4.640 -0.000 0.000 0.241 185 D C 0.996 176.981 176.300 -0.526 0.000 1.246 185 D CA 0.346 54.227 54.000 -0.198 0.000 0.808 185 D CB -0.215 40.620 40.800 0.059 0.000 1.147 185 D HN 0.087 nan 8.370 nan 0.000 0.527 186 G N -0.069 108.429 108.800 -0.504 0.000 2.159 186 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 186 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 186 G C -0.167 174.498 174.900 -0.392 0.000 0.977 186 G CA 0.124 44.959 45.100 -0.442 0.000 0.652 186 G HN 0.354 nan 8.290 nan 0.000 0.531 187 F N -0.065 119.789 119.950 -0.160 0.000 2.425 187 F HA 0.698 5.225 4.527 -0.000 0.000 0.331 187 F C 0.967 176.755 175.800 -0.022 0.000 1.085 187 F CA -1.194 56.779 58.000 -0.046 0.000 1.028 187 F CB 1.265 40.224 39.000 -0.069 0.000 1.177 187 F HN -0.096 nan 8.300 nan 0.000 0.487 188 L N 3.059 124.451 121.223 0.281 0.000 2.334 188 L HA 0.671 5.011 4.340 -0.000 0.000 0.277 188 L C -0.855 176.019 176.870 0.005 0.000 1.075 188 L CA -0.830 54.120 54.840 0.184 0.000 0.804 188 L CB 1.484 43.584 42.059 0.068 0.000 1.174 188 L HN 0.307 nan 8.230 nan 0.000 0.438 189 V N 0.679 120.602 119.914 0.015 0.000 2.668 189 V HA 0.239 4.359 4.120 -0.000 0.000 0.304 189 V C -0.810 175.307 176.094 0.038 0.000 1.071 189 V CA -0.822 61.465 62.300 -0.020 0.000 0.894 189 V CB 1.926 33.762 31.823 0.021 0.000 1.008 189 V HN 0.625 nan 8.190 nan 0.000 0.425 190 D N 3.273 123.668 120.400 -0.008 0.000 2.308 190 D HA 0.265 4.905 4.640 -0.000 0.000 0.251 190 D C 0.724 177.126 176.300 0.169 0.000 1.127 190 D CA -0.110 53.997 54.000 0.178 0.000 0.876 190 D CB 1.706 42.578 40.800 0.119 0.000 1.176 190 D HN 0.464 nan 8.370 nan 0.000 0.446 191 Q N 2.476 122.405 119.800 0.215 0.000 2.360 191 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 191 Q C 1.279 177.338 176.000 0.098 0.000 0.915 191 Q CA 0.630 56.507 55.803 0.124 0.000 0.943 191 Q CB 0.923 29.727 28.738 0.110 0.000 1.064 191 Q HN 0.849 nan 8.270 nan 0.000 0.511 192 G N 0.255 109.131 108.800 0.127 0.000 2.217 192 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 192 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 192 G C 0.235 175.190 174.900 0.092 0.000 0.990 192 G CA 0.194 45.350 45.100 0.094 0.000 0.627 192 G HN 0.220 nan 8.290 nan 0.000 0.522 193 V N 2.533 122.511 119.914 0.106 0.000 2.427 193 V HA 0.709 4.829 4.120 -0.000 0.000 0.268 193 V C 0.477 176.633 176.094 0.104 0.000 1.046 193 V CA 0.233 62.602 62.300 0.115 0.000 0.970 193 V CB 1.433 33.345 31.823 0.148 0.000 1.001 193 V HN 0.418 nan 8.190 nan 0.000 0.476 194 M N 4.784 124.434 119.600 0.083 0.000 2.271 194 M HA 0.730 5.210 4.480 -0.000 0.000 0.285 194 M C -1.097 175.216 176.300 0.022 0.000 1.059 194 M CA -0.375 54.947 55.300 0.036 0.000 0.940 194 M CB 2.056 34.699 32.600 0.073 0.000 1.636 194 M HN 0.698 nan 8.290 nan 0.000 0.460 195 A N 2.748 125.575 122.820 0.011 0.000 2.374 195 A HA 0.729 5.049 4.320 -0.000 0.000 0.305 195 A C 0.214 177.823 177.584 0.042 0.000 1.053 195 A CA -0.338 51.717 52.037 0.030 0.000 0.726 195 A CB 0.849 19.963 19.000 0.191 0.000 1.229 195 A HN 0.855 nan 8.150 nan 0.000 0.431 196 T N -1.842 112.615 114.554 -0.161 0.000 3.091 196 T HA 0.515 4.865 4.350 -0.000 0.000 0.277 196 T C 0.300 174.458 174.700 -0.903 0.000 0.996 196 T CA 0.471 62.454 62.100 -0.196 0.000 0.897 196 T CB -0.790 68.016 68.868 -0.102 0.000 1.109 196 T HN 1.986 nan 8.240 nan 0.000 0.534 197 S N -0.346 114.414 115.700 -1.567 0.000 2.645 197 S HA 0.513 4.983 4.470 -0.000 0.000 0.268 197 S C 0.121 173.917 174.600 -1.341 0.000 1.110 197 S CA -0.843 56.266 58.200 -1.818 0.000 0.823 197 S CB 1.652 64.395 63.200 -0.762 0.000 1.091 197 S HN 0.033 nan 8.310 nan 0.000 0.466 198 R N 0.787 120.866 120.500 -0.702 0.000 2.115 198 R HA 0.165 4.505 4.340 -0.000 0.000 0.226 198 R C 1.549 177.781 176.300 -0.114 0.000 1.100 198 R CA 2.175 58.162 56.100 -0.188 0.000 0.980 198 R CB -0.873 29.447 30.300 0.033 0.000 0.875 198 R HN 0.756 nan 8.270 nan 0.000 0.445 199 E N -0.766 119.344 120.200 -0.150 0.000 2.047 199 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 199 E C 1.859 178.420 176.600 -0.066 0.000 0.987 199 E CA 2.092 58.446 56.400 -0.078 0.000 0.799 199 E CB -0.569 29.082 29.700 -0.083 0.000 0.752 199 E HN 0.572 nan 8.360 nan 0.000 0.449 200 T N -0.663 113.811 114.554 -0.134 0.000 2.962 200 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 200 T C 1.855 176.541 174.700 -0.024 0.000 1.088 200 T CA 0.702 62.748 62.100 -0.089 0.000 1.127 200 T CB -0.247 68.541 68.868 -0.134 0.000 0.883 200 T HN 0.054 nan 8.240 nan 0.000 0.493 201 L N 1.017 122.226 121.223 -0.023 0.000 1.994 201 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 201 L C 2.712 179.716 176.870 0.222 0.000 1.071 201 L CA 1.807 56.725 54.840 0.131 0.000 0.745 201 L CB -0.584 41.585 42.059 0.183 0.000 0.892 201 L HN 0.044 nan 8.230 nan 0.000 0.431 202 E N -0.036 120.277 120.200 0.187 0.000 2.051 202 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 202 E C 2.279 178.981 176.600 0.169 0.000 0.991 202 E CA 1.894 58.429 56.400 0.226 0.000 0.799 202 E CB -0.322 29.471 29.700 0.155 0.000 0.748 202 E HN 0.593 nan 8.360 nan 0.000 0.449 203 I N 0.943 121.570 120.570 0.096 0.000 2.163 203 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 203 I C 2.531 178.680 176.117 0.054 0.000 1.081 203 I CA 1.490 62.824 61.300 0.056 0.000 1.353 203 I CB -0.398 37.617 38.000 0.024 0.000 1.054 203 I HN 0.072 nan 8.210 nan 0.000 0.407 204 S N 0.115 115.858 115.700 0.071 0.000 2.423 204 S HA -0.240 4.230 4.470 -0.000 0.000 0.231 204 S C 2.091 176.737 174.600 0.077 0.000 1.014 204 S CA 0.748 58.986 58.200 0.064 0.000 0.965 204 S CB -0.827 62.416 63.200 0.071 0.000 0.785 204 S HN 0.526 nan 8.310 nan 0.000 0.495 205 Y N 2.731 123.025 120.300 -0.010 0.000 2.109 205 Y HA 0.015 4.565 4.550 -0.000 0.000 0.285 205 Y C 2.551 178.387 175.900 -0.107 0.000 1.131 205 Y CA 1.620 59.667 58.100 -0.088 0.000 1.121 205 Y CB -0.536 37.783 38.460 -0.234 0.000 0.987 205 Y HN 0.103 nan 8.280 nan 0.000 0.495 206 R N 0.114 120.498 120.500 -0.192 0.000 2.103 206 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 206 R C 1.989 178.171 176.300 -0.197 0.000 1.142 206 R CA 1.639 57.596 56.100 -0.239 0.000 0.960 206 R CB -0.438 29.831 30.300 -0.052 0.000 0.858 206 R HN 0.402 nan 8.270 nan 0.000 0.439 207 N N 0.386 119.020 118.700 -0.111 0.000 2.142 207 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 207 N C 1.631 177.082 175.510 -0.098 0.000 1.023 207 N CA 1.492 54.495 53.050 -0.078 0.000 0.852 207 N CB -0.351 38.115 38.487 -0.035 0.000 0.998 207 N HN 0.227 nan 8.380 nan 0.000 0.424 208 A N 1.428 124.177 122.820 -0.117 0.000 1.877 208 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 208 A C 2.118 179.602 177.584 -0.168 0.000 1.186 208 A CA 0.950 52.921 52.037 -0.111 0.000 0.620 208 A CB -0.473 18.481 19.000 -0.076 0.000 0.822 208 A HN 0.119 nan 8.150 nan 0.000 0.443 209 I N 0.055 120.449 120.570 -0.294 0.000 2.226 209 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 209 I C 2.960 178.988 176.117 -0.149 0.000 1.100 209 I CA 1.422 62.561 61.300 -0.269 0.000 1.374 209 I CB -1.650 36.110 38.000 -0.400 0.000 1.057 209 I HN 0.369 nan 8.210 nan 0.000 0.413 210 A N 0.670 123.409 122.820 -0.135 0.000 1.908 210 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 210 A C 2.566 180.114 177.584 -0.060 0.000 1.181 210 A CA 1.834 53.825 52.037 -0.078 0.000 0.627 210 A CB -0.699 18.261 19.000 -0.067 0.000 0.818 210 A HN 0.348 nan 8.150 nan 0.000 0.445 211 R N -0.460 120.001 120.500 -0.065 0.000 2.073 211 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 211 R C 1.990 178.261 176.300 -0.049 0.000 1.134 211 R CA 1.599 57.670 56.100 -0.048 0.000 0.952 211 R CB -0.399 29.875 30.300 -0.043 0.000 0.850 211 R HN 0.531 nan 8.270 nan 0.000 0.433 212 L N 0.371 121.554 121.223 -0.066 0.000 2.201 212 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 212 L C 2.240 179.077 176.870 -0.054 0.000 1.105 212 L CA 1.001 55.801 54.840 -0.067 0.000 0.775 212 L CB -0.135 41.865 42.059 -0.098 0.000 0.913 212 L HN 0.164 nan 8.230 nan 0.000 0.440 213 S N -0.240 115.433 115.700 -0.045 0.000 2.474 213 S HA 0.041 4.511 4.470 -0.000 0.000 0.235 213 S C 0.994 175.584 174.600 -0.016 0.000 0.997 213 S CA 0.507 58.696 58.200 -0.019 0.000 0.949 213 S CB -0.270 62.929 63.200 -0.002 0.000 0.766 213 S HN 0.244 nan 8.310 nan 0.000 0.517 214 I N 3.531 124.087 120.570 -0.023 0.000 2.278 214 I HA 0.100 4.270 4.170 -0.000 0.000 0.296 214 I C -0.804 175.300 176.117 -0.022 0.000 1.121 214 I CA -0.275 61.014 61.300 -0.019 0.000 1.267 214 I CB 0.206 38.194 38.000 -0.020 0.000 1.447 214 I HN 0.018 nan 8.210 nan 0.000 0.509 215 L N 5.971 127.182 121.223 -0.021 0.000 2.275 215 L HA 0.343 4.683 4.340 -0.000 0.000 0.288 215 L C 0.257 177.115 176.870 -0.020 0.000 1.046 215 L CA -0.353 54.473 54.840 -0.024 0.000 0.805 215 L CB 0.598 42.641 42.059 -0.027 0.000 1.193 215 L HN 0.472 nan 8.230 nan 0.000 0.426 216 D N 0.000 120.388 120.400 -0.020 0.000 6.856 216 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 216 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 216 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 216 D HN 0.000 nan 8.370 nan 0.000 0.683